Mrv1652306031608152D          

 78 83  0  0  0  0            999 V2000
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M  END
> <DATABASE_ID>
CHEM044449

> <DATABASE_NAME>
chemdb

> <SMILES>
[H]\C(=C(\[H])C1=C(C=C(C=C1)N=C1NC(=NC(NC2=CC=C(C=C2)S(O)(=O)=O)=N1)N(CC(C)O)CC(C)O)S(O)(=O)=O)C1=C(C=C(C=C1)N=C1NC(=NC(NC2=CC=C(C=C2)S(O)(=O)=O)=N1)N(CC(C)O)CC(C)O)S(O)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C44H52N12O16S4/c1-25(57)21-55(22-26(2)58)43-51-39(45-31-11-15-35(16-12-31)73(61,62)63)49-41(53-43)47-33-9-7-29(37(19-33)75(67,68)69)5-6-30-8-10-34(20-38(30)76(70,71)72)48-42-50-40(46-32-13-17-36(18-14-32)74(64,65)66)52-44(54-42)56(23-27(3)59)24-28(4)60/h5-20,25-28,57-60H,21-24H2,1-4H3,(H,61,62,63)(H,64,65,66)(H,67,68,69)(H,70,71,72)(H2,45,47,49,51,53)(H2,46,48,50,52,54)/b6-5+

> <INCHI_KEY>
WCHNJMNABRPWNP-AATRIKPKSA-N

> <FORMULA>
C44H52N12O16S4

> <MOLECULAR_WEIGHT>
1133.21

> <EXACT_MASS>
1132.250708338

> <JCHEM_ACCEPTOR_COUNT>
28

> <JCHEM_ATOM_COUNT>
128

> <JCHEM_AVERAGE_POLARIZABILITY>
115.16248881989097

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
12

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-({6-[bis(2-hydroxypropyl)amino]-4-[(4-sulfophenyl)amino]-1,2-dihydro-1,3,5-triazin-2-ylidene}amino)-2-[(E)-2-[4-({6-[bis(2-hydroxypropyl)amino]-4-[(4-sulfophenyl)amino]-1,2-dihydro-1,3,5-triazin-2-ylidene}amino)-2-sulfophenyl]ethenyl]benzene-1-sulfonic acid

> <ALOGPS_LOGP>
-0.55

> <JCHEM_LOGP>
-1.0015803829386887

> <ALOGPS_LOGS>
-4.24

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
-2.989182961165038

> <JCHEM_PKA_STRONGEST_ACIDIC>
-3.601455825522918

> <JCHEM_PKA_STRONGEST_BASIC>
2.862895633177782

> <JCHEM_POLAR_SURFACE_AREA>
427.15999999999997

> <JCHEM_REFRACTIVITY>
283.1994000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
22

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.46e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-({4-[bis(2-hydroxypropyl)amino]-6-[(4-sulfophenyl)amino]-3H-1,3,5-triazin-2-ylidene}amino)-2-[(E)-2-[4-({4-[bis(2-hydroxypropyl)amino]-6-[(4-sulfophenyl)amino]-3H-1,3,5-triazin-2-ylidene}amino)-2-sulfophenyl]ethenyl]benzenesulfonic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
4,4'-bis[[4-[bis(2-hydroxypropyl)amino]-6-[(4-sulfophenyl)amino]-1,3,5-triazin-2-yl]amino]-stilbene-2,2'-disulfonic acid

$$$$